The Open Forcefield Consortium [http://openforcefield.org] seeks a Lead Software Scientist to
coordinate open source software development efforts for an interdisciplinary academic team
developing next-generation molecular mechanics forcefields and associated parameterization
infrastructure.
This exciting new initiative spans several academic institutions and will be supported by a
pharmaceutical industry consortium, with potential for long-term support from the NIH and
other agencies. The effort focuses on building open source toolkits to facilitate the development,
evaluation, and application of new biomolecular forcefields for molecular simulation intended for use
in multiple domains, such as the prediction of protein-ligand binding free energies, small molecule
physical properties, and other phenomena. The goal is to build a modern parameterization toolkit to
advance forcefield science and support the development of new, high quality, open forcefields that
improve the accuracy of predictive tools for molecular design.
The Lead Software Scientist would be expected to:
- Architect APIs for the primary interoperable components of the Open Forcefield Consortium
toolkits to enable academic researchers across different sites to develop API-compliant modules as
part of their research efforts
- Help develop documentation for Open Forcefield toolkits
- Establish best practices software development guidelines the Consortium will follow in coordination
with research groups, pharma Consortium members, and the Molecular Sciences Software Institute (MolSSI)
- Oversee the merging of code developed in research laboratories into the main Open Forcefield
toolkits via pull requests, helping ensure code quality, test coverage, and documentation guidelines
are followed
- Act as a primary point of contact for supporting pharma Consortium members
- Coordinate with MolSSI Software Scientists to keep abreast of current software development best
practices, useful tools, and relevant developments in the molecular simulation software world
The position is likely to be based at one of the participating institutions (UC San Diego, UC Irvine,
UC Davis, University of Colorado Boulder, and Memorial Sloan Kettering Cancer Center in NYC) with
possible alternate locations at the Molecular Software Sciences Institute (MolSSI) in Virginia, or in
the San Francisco Bay Area. Applicants willing to consider any of these locations are especially
encouraged to apply, as applicant preferences may be a factor in determining location.
A qualified candidate must have:
- A strong science background in the physical/life sciences and experience with scientific software
development
- Significant Python expertise
- Experience managing, maintaining, and contributing to open source software
- Experience with community building and helping to build sustainable software packages
- Experience with collaborative software development and version control environments such as
GitHub
An ideal candidate would also have:
- Experience with Python and its bindings to other languages such as C++
- Experience with continuous integration testing, such as Travis CI and AppVeyor
- Experience with Python deployment schemes, such as conda packages and pip wheels
- Experience with traditional HPC infrastructures (e.g., academic GPU clusters, XSEDE resources)
- Experience with both cloud infrastructure (AWS, GCE) as some compute framework and databases
will be cloud-based
To apply, send a cover letter, CV or resume, and contact information for at least three references to
David Mobley at dmobley+OpenFF+*+gmail.com to be distributed to Consortium governance.
Your application must include documentation providing evidence of your scientific software
development expertise and qualifications ideally in the form of links to open source software you
contribute to (e.g., GitHub pages). If this is not possible (e.g., if most of your code development
work has been proprietary) please contact us about alternative possibilities.
Applications should be received by March 1, 2018.
The exact start date is awaiting finalization of contracts with partners, but will likely be summer
2018 or prior.

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